GENERAL INFO

Title: 000089186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -546.122603244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4429 -1.4024 0.2982 2.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0367 -85.8521 -81.8163 7.7910 -0.2192 0.1064

JOB |

Energies

Energy Value Units
SCF Done: -546.122602446 Eh
Zero-point correction 0.332492 Eh
Thermal correction to Energy 0.350213 Eh
Thermal correction to Enthalpy 0.351157 Eh
Thermal correction to Gibbs Free Energy 0.284440 Eh
Sum of electronic and zero-point Energies -545.790111 Eh
Sum of electronic and thermal Energies -545.772389 Eh
Sum of electronic and thermal Enthalpies -545.771445 Eh
Sum of electronic and thermal Free Energies -545.838162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4363 1.4295 0.1711 2.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7006 -85.8927 -81.8362 7.6521 -0.4329 0.3291

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